N-[diiodo(methyl)-λ4-sulfanyl]-2-methyl-N-(2-methylpropyl)propan-1-amine

C9H21I2NS — CID 131966251

IUPACN-[diiodo(methyl)-λ4-sulfanyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
SMILESCC(C)CN(CC(C)C)S(C)(I)I
InChIInChI=1S/C9H21I2NS/c1-8(2)6-12(7-9(3)4)13(5,10)11/h8-9H,6-7H2,1-5H3
InChIKeyKSZQQNUPYDBVFM-UHFFFAOYSA-N
MW429.15 g/mol
LogP4.65
Rot. Bonds5

About N-[diiodo(methyl)-λ4-sulfanyl]-2-methyl-N-(2-methylpropyl)propan-1-amine

N-[diiodo(methyl)-λ4-sulfanyl]-2-methyl-N-(2-methylpropyl)propan-1-amine (PubChem CID 131966251) has the molecular formula C9H21I2NS and a molecular weight of 429.15 g/mol. Its IUPAC name is N-[diiodo(methyl)-λ4-sulfanyl]-2-methyl-N-(2-methylpropyl)propan-1-amine.

Molecular Properties

Compound NameN-[diiodo(methyl)-λ4-sulfanyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
PubChem CID131966251
Molecular FormulaC9H21I2NS
Molecular Weight429.15 g/mol
Exact Mass428.95
IUPAC NameN-[diiodo(methyl)-λ4-sulfanyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
SMILESCC(C)CN(CC(C)C)S(C)(I)I
InChIInChI=1S/C9H21I2NS/c1-8(2)6-12(7-9(3)4)13(5,10)11/h8-9H,6-7H2,1-5H3
InChIKeyKSZQQNUPYDBVFM-UHFFFAOYSA-N
XLogP4.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.15
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[diiodo(methyl)-λ4-sulfanyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
The IUPAC name of N-[diiodo(methyl)-λ4-sulfanyl]-2-methyl-N-(2-methylpropyl)propan-1-amine (CID 131966251) is N-[diiodo(methyl)-λ4-sulfanyl]-2-methyl-N-(2-methylpropyl)propan-1-amine.
What is the SMILES notation for N-[diiodo(methyl)-λ4-sulfanyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
The canonical SMILES for N-[diiodo(methyl)-λ4-sulfanyl]-2-methyl-N-(2-methylpropyl)propan-1-amine is CC(C)CN(CC(C)C)S(C)(I)I.
What is the InChIKey of N-[diiodo(methyl)-λ4-sulfanyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
The InChIKey is KSZQQNUPYDBVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21I2NS/c1-8(2)6-12(7-9(3)4)13(5,10)11/h8-9H,6-7H2,1-5H3.
What are the key properties of N-[diiodo(methyl)-λ4-sulfanyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
N-[diiodo(methyl)-λ4-sulfanyl]-2-methyl-N-(2-methylpropyl)propan-1-amine has a molecular weight of 429.15 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diiodo(methyl)-λ4-sulfanyl]-2-methyl-N-(2-methylpropyl)propan-1-amine is sourced from PubChem (CID 131966251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).